GENERAL INFO

Title: 000010524
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7544
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 25 N 1 O 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -829.738821129 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2311 -0.7826 -0.5400 0.9785

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4499 -118.0454 -120.7352 -4.1579 -0.1298 1.5751

JOB |

Energies

Energy Value Units
SCF Done: -829.738657674 Eh
Zero-point correction 0.391675 Eh
Thermal correction to Energy 0.409647 Eh
Thermal correction to Enthalpy 0.410591 Eh
Thermal correction to Gibbs Free Energy 0.347141 Eh
Sum of electronic and zero-point Energies -829.346983 Eh
Sum of electronic and thermal Energies -829.329011 Eh
Sum of electronic and thermal Enthalpies -829.328067 Eh
Sum of electronic and thermal Free Energies -829.391516 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2009 0.7770 -0.5604 0.9788

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9854 -118.8101 -120.4732 -2.8492 1.6627 -1.8463

Report data Creative Commons License
This HTML file Creative Commons License